Summary

IMPPAT Phytochemical identifier: IMPHY014958

Phytochemical name: Italicene

Synonymous chemical names:
italicene

External chemical identifiers:
CID:15690922

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Chemical structure information

SMILES:
CC1=CC2C3(CC1)C(C)CCC3C2(C)C

InChI:
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3

InChIKey:
BWAXOYJGXIEEOE-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))CC)CCC5C7C)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC23CC1

Scaffold Graph/Node level:
C1CCC23CCCC2CC3C1

Scaffold Graph level:
C1CCC23CCCC2CC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.329

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Chemical structure download